Structure Database (LMSD)
Systematic Name
Galα1-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0503AJ07
Formula
Exact Mass
Calculate m/z
1498.912318
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
QLHZIKCUKHHNNC-KXOZMECPSA-N
InChi (Click to copy)
InChI=1S/C74H134N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-54(84)76-47(48(83)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)45-95-71-63(92)60(89)67(52(43-80)99-71)102-73-64(93)61(90)66(53(44-81)100-73)101-70-55(75-46(3)82)68(57(86)50(41-78)96-70)103-74-65(94)69(58(87)51(42-79)98-74)104-72-62(91)59(88)56(85)49(40-77)97-72/h18-19,36,38,47-53,55-74,77-81,83,85-94H,4-17,20-35,37,39-45H2,1-3H3,(H,75,82)(H,76,84)/b19-18-,38-36+/t47-,48+,49+,50+,51+,52+,53+,55+,56-,57-,58-,59-,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70-,71+,72+,73-,74-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
104
Rings
5
Aromatic Rings
0
Rotatable Bonds
53
Van der Waals Molecular Volume
1484.52
Topological Polar Surface Area
484.53
Hydrogen Bond Donors
18
Hydrogen Bond Acceptors
28
logP
11.17
Molar Refractivity
393.92
Admin
Created at
-
Updated at
26th Jul 2021